#include <catch2/catch_test_macros.hpp> #include <catch2/catch_approx.hpp> #include <catch2/generators/catch_generators.hpp> #include <catch2/generators/catch_generators_adapters.hpp> #include <catch2/generators/catch_generators_range.hpp> using Catch::Approx; #include "teqp/models/multifluid.hpp" #include "teqp/models/multifluid_ancillaries.hpp" #include "teqp/algorithms/critical_tracing.hpp" #include "teqp/algorithms/VLE.hpp" #include "teqp/cpp/teqpcpp.hpp" #include "teqp/cpp/deriv_adapter.hpp" #include "teqp/filesystem.hpp" #include "teqp/ideal_eosterms.hpp" using namespace teqp; using multifluid_t = decltype(build_multifluid_model({""}, "")); TEST_CASE("Test infinite dilution critical locus derivatives for multifluid", "[crit]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "Nitrogen", "Ethane" }, root); using ct = CriticalTracing<decltype(model), double, Eigen::ArrayXd>; for (int i = 0; i < 2; ++i) { auto rhoc0 = 1/model.redfunc.vc[i]; double T0 = model.redfunc.Tc[i]; Eigen::ArrayXd rhovec0(2); rhovec0.setZero(); rhovec0[i] = rhoc0; // Values for infinite dilution auto infdil = ct::get_drhovec_dT_crit(model, T0, rhovec0); auto epinfdil = ct::eigen_problem(model, T0, rhovec0); // Just slightly not infinite dilution, values should be very similar Eigen::ArrayXd rhovec0almost = rhovec0; rhovec0almost[1 - i] = 1e-6; auto dil = ct::get_drhovec_dT_crit(model, T0, rhovec0almost); auto epdil = ct::eigen_problem(model, T0, rhovec0almost); int rr = 0; } } TEST_CASE("Test infinite dilution critical locus derivatives for multifluid with both orders", "[crit]") { std::string root = "../mycp"; auto pure_endpoint = [&](const std::vector < std::string> &fluids, int i) { const auto model = build_multifluid_model(fluids, root); using ct = CriticalTracing<decltype(model), double, Eigen::ArrayXd>; auto rhoc0 = 1 / model.redfunc.vc[i]; double T0 = model.redfunc.Tc[i]; Eigen::ArrayXd rhovec0(2); rhovec0.setZero(); rhovec0[i] = rhoc0; // Values for infinite dilution auto infdil = ct::get_drhovec_dT_crit(model, T0, rhovec0); auto epinfdil = ct::eigen_problem(model, T0, rhovec0); auto der = ct::get_derivs(model, T0, rhovec0); using tdx = TDXDerivatives<decltype(model), double, Eigen::ArrayXd>; auto z = (rhovec0 / rhovec0.sum()).eval(); auto alphar = model.alphar(T0, rhoc0, z); return std::make_tuple(T0, rhoc0, alphar, infdil, epinfdil, der); }; auto [T0, rho0, alphar0, infdil0, eig0, der0] = pure_endpoint({ "Nitrogen", "Ethane" }, 0); auto [T1, rho1, alphar1, infdil1, eig1, der1] = pure_endpoint({ "Ethane", "Nitrogen" }, 1); CHECK(T0 == T1); CHECK(rho0 == rho1); CHECK(alphar0 == alphar1); CHECK(infdil0(1) == Approx(infdil1(0))); CHECK(infdil0(0) == Approx(infdil1(1))); auto [Ta, rhoa, alphara, infdila, eiga, dera] = pure_endpoint({ "Ethane", "Nitrogen" }, 0); auto [Tb, rhob, alpharb, infdilb, eigb, derb] = pure_endpoint({ "Nitrogen", "Ethane" }, 1); CHECK(Ta == Tb); CHECK(rhoa == rhob); CHECK(alphara == alpharb); CHECK(infdila(1) == Approx(infdilb(0))); CHECK(infdila(0) == Approx(infdilb(1))); int rr = 0; } TEST_CASE("Confirm failure for missing files","[multifluid]") { CHECK_THROWS(build_multifluid_model({ "BADFLUID" }, "IMPOSSIBLE PATH", "IMPOSSIBLE PATH.json")); CHECK_THROWS(build_multifluid_model({ "BADFLUID" }, "IMPOSSIBLE PATH", "../mycp/dev/mixtures/mixture_binary_pairs.json")); CHECK_THROWS(build_multifluid_model({ "Ethane" }, "IMPOSSIBLE PATH")); } TEST_CASE("Trace critical locus for nitrogen + ethane", "[crit],[multifluid]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "Nitrogen", "Ethane" }, root); for (auto ifluid = 0; ifluid < 2; ++ifluid) { double T0 = model.redfunc.Tc[ifluid]; Eigen::ArrayXd rhovec0(2); rhovec0 = 0.0; rhovec0[ifluid] = 1.0 / model.redfunc.vc[ifluid]; auto tic0 = std::chrono::steady_clock::now(); std::string filename = ""; using ct = CriticalTracing<decltype(model), double, Eigen::ArrayXd>; TCABOptions opt; opt.init_dt = 100; opt.integration_order = 1; auto j = ct::trace_critical_arclength_binary(model, T0, rhovec0, filename, opt); CHECK(j.size() > 3); auto tic1 = std::chrono::steady_clock::now(); } for (auto ifluid = 0; ifluid < 2; ++ifluid) { double T0 = model.redfunc.Tc[ifluid]; Eigen::ArrayXd rhovec0(2); rhovec0 = 0.0; rhovec0[ifluid] = 1.0 / model.redfunc.vc[ifluid]; auto tic0 = std::chrono::steady_clock::now(); std::string filename = ""; using ct = CriticalTracing<decltype(model), double, Eigen::ArrayXd>; TCABOptions opt; opt.max_dt = 10000; opt.init_dt = 10; opt.abs_err = 1e-8; opt.rel_err = 1e-6; opt.small_T_count = 100; auto j = ct::trace_critical_arclength_binary(model, T0, rhovec0, filename, opt); CHECK(j.size() > 3); auto tic1 = std::chrono::steady_clock::now(); } } TEST_CASE("Check that all pure fluid models can be instantiated", "[multifluid],[all]"){ std::string root = "../mycp"; SECTION("With absolute paths to json file") { int counter = 0; for (auto path : get_files_in_folder(root + "/dev/fluids", ".json")) { if (path.filename().stem() == "Methanol") { continue; } CAPTURE(path.string()); auto abspath = std::filesystem::absolute(path).string(); auto model = build_multifluid_model({ abspath }, root, root + "/dev/mixtures/mixture_binary_pairs.json"); std::valarray<double> z(0.0, 1); model.alphar(300, 1.0, z); counter += 1; } CHECK(counter > 100); } SECTION("With filename stems") { for (auto path : get_files_in_folder(root + "/dev/fluids", ".json")) { auto stem = path.filename().stem().string(); // filename without the .json if (stem == "Methanol") { continue; } auto model = build_multifluid_model({ stem }, root, root + "/dev/mixtures/mixture_binary_pairs.json"); std::valarray<double> z(0.0, 1); model.alphar(300, 1.0, z); } } } TEST_CASE("Check that all ancillaries can be instantiated and work properly", "[multifluid],[all]") { std::string root = "../mycp"; SECTION("With absolute paths to json file") { int counter = 0; for (auto path : get_files_in_folder(root + "/dev/fluids", ".json")) { if (path.filename().stem() == "Methanol") { continue; } CAPTURE(path.string()); auto abspath = std::filesystem::absolute(path).string(); auto model = build_multifluid_model({ abspath }, root, root + "/dev/mixtures/mixture_binary_pairs.json"); auto pure0 = nlohmann::json::parse(model.get_meta()).at("pures")[0]; // Skip pseudo-pure fluids, where ancillary checking is irrelevant if (pure0.at("EOS")[0].at("pseudo_pure")){ counter += 1; continue; } auto jancillaries = pure0.at("ANCILLARIES"); auto anc = teqp::MultiFluidVLEAncillaries(jancillaries); double T = 0.8*anc.rhoL.T_r; auto rhoV = anc.rhoV(T), rhoL = anc.rhoL(T); auto rhovec = teqp::pure_VLE_T(model, T, rhoL, rhoV, 10); CAPTURE(rhoL); CAPTURE(rhoV); CAPTURE(rhovec); CHECK_THROWS(anc.rhoV(1.1*anc.rhoL.T_r)); CHECK_THROWS(anc.rhoL(1.1*anc.rhoL.T_r)); auto rhoLerr = std::abs(rhovec[0]/rhoL-1); auto rhoVerr = std::abs(rhovec[1]/rhoV-1); CHECK(rhoLerr < 0.02); CHECK(rhoVerr < 0.02); counter += 1; } CHECK(counter > 100); } } TEST_CASE("Check that mixtures can also do absolute paths", "[multifluid],[abspath]") { std::string root = "../mycp"; SECTION("With absolute paths to json file") { std::vector<std::filesystem::path> paths = { root + "/dev/fluids/Methane.json", root + "/dev/fluids/Ethane.json" }; std::vector<std::string> abspaths; for (auto p : paths) { abspaths.emplace_back(std::filesystem::absolute(p).string()); } auto model = build_multifluid_model(abspaths, root, root + "/dev/mixtures/mixture_binary_pairs.json"); auto model2 = build_multifluid_model(abspaths, root); // default path for BIP } } TEST_CASE("Check mixing absolute and relative paths and fluid names", "[multifluid],[abspath]") { std::string root = "../mycp"; SECTION("With correct name of fluid") { std::vector<std::string> paths = { std::filesystem::absolute(root + "/dev/fluids/Methane.json").string(), "Ethane" }; auto model = build_multifluid_model(paths, root, root + "/dev/mixtures/mixture_binary_pairs.json"); } SECTION("Needing a reverse lookup for one fluid") { std::vector<std::string> paths = { std::filesystem::absolute(root + "/dev/fluids/Methane.json").string(), "PROPANE" }; auto model = build_multifluid_model(paths, root, root + "/dev/mixtures/mixture_binary_pairs.json"); } } TEST_CASE("Check specifying some different kinds of sources of BIP", "[multifluidBIP]") { std::string root = "../mycp"; SECTION("Not JSON, should throw") { std::vector<std::string> paths = { std::filesystem::absolute(root + "/dev/fluids/Nitrogen.json").string(), "Ethane" }; CHECK_THROWS(build_multifluid_model(paths, root, "I am not a JSON formatted string")); } SECTION("The normal approach") { std::vector<std::string> paths = { std::filesystem::absolute(root + "/dev/fluids/Nitrogen.json").string(), "Ethane" }; auto model = build_multifluid_model(paths, root, root + "/dev/mixtures/mixture_binary_pairs.json"); } SECTION("Sending the contents in JSON format") { std::vector<std::string> paths = { std::filesystem::absolute(root + "/dev/fluids/Nitrogen.json").string(), "PROPANE" }; auto BIP = load_a_JSON_file(root + "/dev/mixtures/mixture_binary_pairs.json"); auto model = build_multifluid_model(paths, root, BIP.dump()); } } TEST_CASE("Check that all binary pairs specified in the binary pair file can be instantiated", "[multifluid],[binaries]") { std::string root = "../mycp"; REQUIRE_NOTHROW(build_alias_map(root)); auto amap = build_alias_map(root); for (auto el : load_a_JSON_file(root + "/dev/mixtures/mixture_binary_pairs.json")) { auto is_unsupported = [](const auto& s) { return (s == "METHANOL" || s == "R1216" || s == "C14" || s == "IOCTANE" || s == "C4F10" || s == "C5F12" || s == "C1CC6" || s == "C3CC6" || s == "CHLORINE" || s == "RE347MCC"); }; if (is_unsupported(el["Name1"]) || is_unsupported(el["Name2"])) { continue; } CAPTURE(el["Name1"]); CAPTURE(el["Name2"]); CHECK_NOTHROW(build_multifluid_model({ amap[el["Name1"]], amap[el["Name2"]] }, root)); // default path for BIP } } TEST_CASE("Check that all pure fluid models can be evaluated at zero density", "[multifluid],[all],[virial]") { std::string root = "../mycp"; SECTION("With filename stems") { for (auto path : get_files_in_folder(root + "/dev/fluids", ".json")) { auto stem = path.filename().stem().string(); // filename without the .json if (stem == "Methanol") { continue; } auto model = build_multifluid_model({ stem }, root); std::valarray<double> z(1.0, 1); using tdx = TDXDerivatives<decltype(model), double, decltype(z) >; auto ders = tdx::template get_Ar0n<4>(model, model.redfunc.Tc[0], 0.0, z); CAPTURE(stem); CHECK(std::isfinite(ders[1])); using vd = VirialDerivatives<decltype(model),double, decltype(z)>; auto Bn = vd::get_Bnvir<4>(model, model.redfunc.Tc[0], z); CAPTURE(stem); CHECK(std::isfinite(Bn[2])); } } } TEST_CASE("Check that virial coefficients can be calculated with multiple derivative methods", "[multifluid],[virial]") { std::string root = "../mycp"; std::string stem = "Argon"; CAPTURE(stem); auto model = build_multifluid_model({ stem }, root); std::valarray<double> z(1.0, 1); using vd = VirialDerivatives<decltype(model), double, decltype(z)>; auto BnAD = vd::get_Bnvir<4, ADBackends::autodiff>(model, 298.15, z); auto Bnmcx = vd::get_Bnvir<4, ADBackends::multicomplex>(model, 298.15, z); CHECK(BnAD[2] == Approx(Bnmcx[2])); CHECK(BnAD[3] == Approx(Bnmcx[3])); CHECK(BnAD[4] == Approx(Bnmcx[4])); auto derBnAD100 = vd::get_dmBnvirdTm<2, 1, ADBackends::autodiff>(model, 100.0, z); auto derBnAD = vd::get_dmBnvirdTm<2, 1, ADBackends::autodiff>(model, 298.15, z); auto derBnMCX = vd::get_dmBnvirdTm<2, 1, ADBackends::multicomplex>(model, 298.15, z); CHECK(derBnAD == Approx(derBnMCX)); } TEST_CASE("dpsat/dTsat", "[dpdTsat]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "Methane", "Ethane" }, root); using id = IsochoricDerivatives<decltype(model)>; double T = 200; auto rhovecL = (Eigen::ArrayXd(2) << 5431.76157173312, 12674.110334043948).finished(); auto rhovecV = (Eigen::ArrayXd(2) << 1035.298519871195, 162.03291757734976).finished(); // Concentration derivatives w.r.t. T along the isopleth auto [drhovecdTL, drhovecdTV] = get_drhovecdT_xsat(model, T, rhovecL, rhovecV); auto dpdT = get_dpsat_dTsat_isopleth(model, T, rhovecL, rhovecV); CHECK(dpdT == Approx(39348.33949198946).margin(0.01)); } TEST_CASE("Trace a VLE isotherm for CO2 + water", "[isothermCO2water]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "CarbonDioxide", "Water" }, root); using id = IsochoricDerivatives<decltype(model)>; double T = 308.15; auto rhovecL = (Eigen::ArrayXd(2) << 0.0, 55174.92375117).finished(); auto rhovecV = (Eigen::ArrayXd(2) << 0.0, 2.20225704).finished(); auto o = trace_VLE_isotherm_binary(model, T, rhovecL, rhovecV); } TEST_CASE("Trace a VLE isotherm for acetone + water", "[isothermacetonebenzene]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "Acetone", "Benzene" }, root); using id = IsochoricDerivatives<decltype(model)>; double T = 348.05; auto rhovecL = (Eigen::ArrayXd(2) << 12502.86504072, 0.0).finished(); auto rhovecV = (Eigen::ArrayXd(2) << 69.20719534, 0.0).finished(); auto o = trace_VLE_isotherm_binary(model, T, rhovecL, rhovecV); } TEST_CASE("Calculate water at critical point", "[WATERcrit]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "Water" }, root); using tdx = TDXDerivatives<decltype(model)>; auto Tc = model.redfunc.Tc[0]; auto rhoc = 1/model.redfunc.vc[0]; auto z = (Eigen::ArrayXd(1) << 1.0).finished(); auto a1 = tdx::get_Ar0n<1>(model, Tc, rhoc, z); CHECK(std::isfinite(a1[1])); auto a2 = tdx::get_Ar0n<2>(model, Tc, rhoc, z); auto a3 = tdx::get_Ar0n<3>(model, Tc, rhoc, z); auto a4 = tdx::get_Ar0n<3>(model, Tc, rhoc, z); CHECK(a3[1] == a1[1]); auto R = model.R(z); auto dpdrho = R*Tc*(1 + 2*a4[1] + a4[2]); auto d2pdrho2 = R*Tc/(rhoc)*(2*a4[1] + 4*a4[2] + a4[3]); CHECK(dpdrho == Approx(0).margin(1e-9)); CHECK(d2pdrho2 == Approx(0).margin(1e-9)); } TEST_CASE("Calculate partial molar volume for a CO2 containing mixture", "[partial_molar_volume]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "CarbonDioxide", "Heptane" }, root); using id = IsochoricDerivatives<decltype(model), double, Eigen::ArrayXd>; double T = 343.0; Eigen::ArrayXd rhovec = (Eigen::ArrayXd(2) << 0.99999, 1.0-0.99999).finished(); rhovec *= 6690.19673875373; std::valarray<double> expected = { 0.000149479684800994, -0.000575458122621522 }; auto der = id::get_partial_molar_volumes(model, T, rhovec); for (auto i = 0; i < expected.size(); ++i){ CHECK(expected[i] == Approx(der[i])); } } TEST_CASE("Check that all pure fluid ideal-gas terms can be converted", "[multifluid],[all],[alphaig]") { std::string root = "../mycp"; auto paths = get_files_in_folder(root + "/dev/fluids", ".json"); auto p = GENERATE_REF(from_range(paths)); CHECK(std::filesystem::is_regular_file(p)); CAPTURE(p); // Check can be loaded from both path and string contents auto jig = convert_CoolProp_idealgas(p.string(), 0 /* index of EOS */); auto jig2 = convert_CoolProp_idealgas(load_a_JSON_file(p.string()).dump(), 0 /* index of EOS */); // Convert to json array nlohmann::json jaig = nlohmann::json::array(); jaig.push_back(jig); CHECK(jaig.is_array()); // std::cout << jaig.dump() << std::endl; // Check that converted structures can be loaded auto aig = IdealHelmholtz(jaig); } TEST_CASE("Check that BIP can be set in a string", "[multifluida]") { std::string root = "../mycp"; double T = 300, rhomolar = 300; auto z = (Eigen::ArrayXd(2) << 0.4, 0.6).finished(); auto def = build_multifluid_model({"Nitrogen","Ethane"}, root); // default parameters CHECK(TDXDerivatives<decltype(def)>::get_Ar01(def, T, rhomolar, z) == Approx(-0.026028104905899584)); std::string s = R"([{"BibTeX": "Kunz-JCED-2012", "CAS1": "7727-37-9", "CAS2": "74-84-0", "F": 1.0, "Name1": "Nitrogen", "Name2": "Ethane", "betaT": 1.01774814228, "betaV": 0.978880168, "function": "Nitrogen-Ethane", "gammaT": 1.0877732316831683, "gammaV": 1.042352891}])"; nlohmann::json model = { {"components",{"Nitrogen","Ethane"}}, {"root", root}, {"BIP", s}, {"departure", ""} }; nlohmann::json j = { {"kind", "multifluid"}, {"model", model} }; auto model_ = cppinterface::make_model(j); CHECK(model_->get_Ar01(T, rhomolar, z) != Approx(-0.026028104905899584)); } TEST_CASE("Check ammonia+argon", "[multifluidArNH3]") { std::string root = "../mycp"; // Check that default model (no departure function) prints the right auto def = build_multifluid_model({"AMMONIA","ARGON"}, root); // default parameters nlohmann::json mixdef = nlohmann::json::parse(def.get_meta())["mix"]; // std::cout << mix.dump(1) << std::endl; CHECK(!mixdef.empty()); CAPTURE(mixdef.dump(1)); std::string sBIP = R"([ {"BibTeX": "?", "CAS1": "7440-37-1", "CAS2": "7664-41-7", "F": 1.0, "Name1": "ARGON", "Name2": "AMMONIA", "betaT": 1.146326, "betaV": 0.756526, "function": "BAA", "gammaT": 0.998353, "gammaV": 1.041113}])"; std::string sdep = R"([{"BibTeX": "??", "Name": "BAA", "Npower": 1, "aliases": [], "beta": [0.0, 0.6, 0.5], "d": [3.0, 1.0, 1.0], "epsilon": [0.0, 0.31, 0.39], "eta": [0.0, 1.3, 1.5], "gamma": [0.0, 0.9, 1.5], "l": [1.0, 0.0, 0.0], "n": [0.02350785, -1.913776, 1.624062], "t": [2.3, 1.65, 0.42], "type": "Gaussian+Exponential"}])"; nlohmann::json jmodel = { {"components", {"AMMONIA", "ARGON"}}, {"root", root}, {"BIP", sBIP}, {"departure", sdep} }; nlohmann::json j = { {"kind", "multifluid"}, {"model", jmodel} }; auto model_ = cppinterface::make_model(j); double T = 293.15, rhomolar = 40000; auto z = (Eigen::ArrayXd(2) << 0.95, 0.05).finished(); double p_MPa = (model_->get_pr(T, rhomolar*z) + rhomolar*model_->get_R(z)*T)/1e6; const auto& mref = teqp::cppinterface::adapter::get_model_cref<multifluid_t>(model_.get()); nlohmann::json mix = nlohmann::json::parse(mref.get_meta())["mix"]; // std::cout << mix.dump(1) << std::endl; CHECK(!mix.empty()); CAPTURE(mix.dump(1)); CHECK(p_MPa == Approx(129.07019029846455).margin(1e-3)); } TEST_CASE("Check pure fluid throws with composition array of wrong length", "[virial]") { std::string root = "../mycp"; const auto model = build_multifluid_model({ "CarbonDioxide" }, root); double T = 300; auto z = (Eigen::ArrayXd(2) << 0.3, 0.9).finished(); using vir = VirialDerivatives<decltype(model)>; CHECK_THROWS(vir::get_dmBnvirdTm<2,1>(model, T, z)); CHECK_THROWS(vir::get_Bnvir<2>(model, T, z)); }